(3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine

C23H20BrFN4O2 — CID 67095244

IUPAC(3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOC[C@H]1COc2c(-c3nc4c(F)cc(Br)cc4[nH]3)cccc2N1c1ccc(C)cn1
InChIInChI=1S/C23H20BrFN4O2/c1-13-6-7-20(26-10-13)29-15(11-30-2)12-31-22-16(4-3-5-19(22)29)23-27-18-9-14(24)8-17(25)21(18)28-23/h3-10,15H,11-12H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyYVPQUIXKIKOSAO-HNNXBMFYSA-N
MW483.34 g/mol
LogP5.38
Rot. Bonds4

About (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine

(3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 67095244) has the molecular formula C23H20BrFN4O2 and a molecular weight of 483.34 g/mol. Its IUPAC name is (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID67095244
Molecular FormulaC23H20BrFN4O2
Molecular Weight483.34 g/mol
Exact Mass482.08
IUPAC Name(3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOC[C@H]1COc2c(-c3nc4c(F)cc(Br)cc4[nH]3)cccc2N1c1ccc(C)cn1
InChIInChI=1S/C23H20BrFN4O2/c1-13-6-7-20(26-10-13)29-15(11-30-2)12-31-22-16(4-3-5-19(22)29)23-27-18-9-14(24)8-17(25)21(18)28-23/h3-10,15H,11-12H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyYVPQUIXKIKOSAO-HNNXBMFYSA-N
XLogP5.38
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Bromo-2-methoxyphenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 46186825
4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882067
[8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390912
[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412556
4-bromo-N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11179654
N-[1-[2-[(5-bromo-2-pyridinyl)oxy]ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 13588184
2-[5-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-pyridinyl]-5-fluoro-4-methyl-1H-benzimidazole
CID 44253688
[(3S)-8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53377558
[4-(5-methoxy-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390908
[8-[4-bromo-6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390911
[8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390998
2-[2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-pyridin-4-yl-3H-benzimidazol-1-ium-1-yl]-N,N-dimethylethanamine
CID 58164109

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine (CID 67095244) is (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine is COC[C@H]1COc2c(-c3nc4c(F)cc(Br)cc4[nH]3)cccc2N1c1ccc(C)cn1.
What is the InChIKey of (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YVPQUIXKIKOSAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20BrFN4O2/c1-13-6-7-20(26-10-13)29-15(11-30-2)12-31-22-16(4-3-5-19(22)29)23-27-18-9-14(24)8-17(25)21(18)28-23/h3-10,15H,11-12H2,1-2H3,(H,27,28)/t15-/m0/s1.
What are the key properties of (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine?
(3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 483.34 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(6-bromo-4-fluoro-1H-benzimidazol-2-yl)-3-(methoxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67095244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).